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39 #include "nbnxn_pairlist.h"
40 #include "nbnxn_cuda_types_ext.h"
47 /* For testing the reference plain-C SIMD kernels, uncomment the next lines,
48 * as well as the GMX_SIMD_REFERENCE_PLAIN_C define in gromacs/simd/macros.h
49 * The actual SIMD width is set in gromacs/simd/macros.h
50 * The 4xN reference kernels support 2-, 4- and 8-way SIMD.
51 * The 2x(N+N) reference kernels support 8- and 16-way SIMD.
53 /* #define GMX_NBNXN_SIMD */
54 /* #define GMX_NBNXN_SIMD_4XN */
55 /* #define GMX_NBNXN_SIMD_2XNN */
58 #if (defined GMX_X86_SSE2) || (defined GMX_CPU_ACCELERATION_IBM_QPX)
59 /* Use SIMD accelerated nbnxn search and kernels */
60 #define GMX_NBNXN_SIMD
62 /* Uncomment the next line to use, slower, 128-bit SIMD with AVX-256 */
63 /* #define GMX_NBNXN_HALF_WIDTH_SIMD */
65 /* The nbnxn SIMD 4xN and 2x(N+N) kernels can be added independently.
66 * Currently the 2xNN SIMD kernels only make sense with:
67 * 8-way SIMD: 4x4 setup, works with AVX-256 in single precision
68 * 16-way SIMD: 4x8 setup, not used, but most of the kernel code is there
70 #define GMX_NBNXN_SIMD_4XN
71 #if defined GMX_X86_AVX_256 && !(defined GMX_DOUBLE || defined GMX_NBNXN_HALF_WIDTH_SIMD)
72 #define GMX_NBNXN_SIMD_2XNN
78 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
90 /*! Return a string indentifying the kernel type */
91 const char *lookup_nbnxn_kernel_name(int kernel_type);
94 ewaldexclTable, ewaldexclAnalytical
97 /* Atom locality indicator: local, non-local, all, used for calls to:
98 gridding, pair-search, force calculation, x/f buffer operations */
100 eatLocal = 0, eatNonlocal = 1, eatAll
103 #define LOCAL_A(x) ((x) == eatLocal)
104 #define NONLOCAL_A(x) ((x) == eatNonlocal)
105 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
107 /* Interaction locality indicator (used in pair-list search/calculations):
108 - local interactions require local atom data and affect local output only;
109 - non-local interactions require both local and non-local atom data and
110 affect both local- and non-local output. */
112 eintLocal = 0, eintNonlocal = 1
115 #define LOCAL_I(x) ((x) == eintLocal)
116 #define NONLOCAL_I(x) ((x) == eintNonlocal)
119 enbvClearFNo, enbvClearFYes
123 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
124 nbnxn_atomdata_t *nbat; /* atom data */
125 int kernel_type; /* non-bonded kernel - see enum above */
126 int ewald_excl; /* Ewald exclusion - see enum above */
127 } nonbonded_verlet_group_t;
129 /* non-bonded data structure with Verlet-type cut-off */
131 nbnxn_search_t nbs; /* n vs n atom pair searching data */
132 int ngrp; /* number of interaction groups */
133 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
135 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
136 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
137 int min_ci_balanced; /* pair list balancing parameter
138 used for the 8x8x8 CUDA kernels */
139 } nonbonded_verlet_t;
145 #endif /* NB_VERLET_H */